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BDBM50428858

E3L055793
Internal ID: BDB055793
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055793/BDB055793.sdf
Basic Properties
Compound ID
E3L055793
Internal ID
BDB055793
Molecular formula
C22H12Cl3F3N2O3S
Molecular weight
547.769000
Exact mass
545.958631
XLogP
7.8069
TPSA
68.2900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
PVGMGRKQQQTCKN-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(C(F)(F)F)cc1Cl
Aliases
BDBM50428858 (preferred) 2-chloro-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-4-(trifluoromethyl)benzenesulfonamide (source_name) BDBM50428858 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50428858 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428858 Open - 10.1016/j.bmc.2012.11.058 PMID: 23294830
PubChem CID71525222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(C(F)(F)F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055793/BDB055793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055793/BDB055793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055793/BDB055793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055793/BDB055793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055793/BDB055793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428858 IC50 25 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428858 EC50 250 nM Moderate DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1